- DATOLITE - CaBSiO₄OH

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD

Crystal Structure

Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental):

Space group:	14		P2_1/c
Lattice parameters (Å):	2.5665	4.0360		5.1113
Angles (°):	90	90.255		90

Symmetry (theoretical):

Space group:	14		P2_1/c
Lattice parameters (Å):	4.8931	7.6159		9.5879
Angles (°):	90	90.31		90

Cell contents:

Number of atoms:	36
Number of atom types:	5
Chemical composition:	0

Atomic positions (theoretical):

Ca:	0.0000	0.9885	0.1096
Si:	0.3350	0.4673	0.2648
B:	0.0854	0.5668	0.4106
O:	0.3412	0.2432	0.3994
O:	0.0385	0.6660	0.3035
O:	0.4592	0.6700	0.3321
O:	0.2123	0.3160	0.0866
O:	0.1462	0.2636	0.4162
H:	0.3381	0.2028	0.4676
Ca:	0.4268	0.0115	0.6096
Si:	0.1650	0.5327	0.7648
B:	0.4146	0.4332	0.9106
O:	0.1588	0.7568	0.8994
O:	0.4615	0.3340	0.8035
O:	0.0408	0.3300	0.8321
O:	0.2877	0.6840	0.5866
O:	0.3538	0.7364	0.9162
H:	0.1619	0.7972	0.9676
Ca:	0.0732	0.0115	0.8904
Si:	0.6650	0.5327	0.7352
B:	0.9146	0.4332	0.5894
O:	0.6588	0.7568	0.6006
O:	0.9615	0.3340	0.6965
O:	0.5408	0.3300	0.6679
O:	0.7877	0.6840	0.9134
O:	0.8538	0.7364	0.5838
H:	0.6619	0.7972	0.5324
Ca:	0.5732	0.9885	0.3904
Si:	0.8350	0.4673	0.2352
B:	0.5854	0.5668	0.0894
O:	0.8412	0.2432	0.1006
O:	0.5385	0.6660	0.1965
O:	0.9592	0.6700	0.1679
O:	0.7123	0.3160	0.4134
O:	0.6462	0.2636	0.0838
H:	0.8381	0.2028	0.0324

Atom type

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure:

You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crystallographic axis.
Please note that the structure is represented using the primitive cell, and not the conventional one.

Powder Raman

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm^-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Choose the polarization of the lasers.

I ∥

I ⊥

I Total

Horizontal:

Xmin:
Xmax:

Vertical:

Ymin:
Ymax:

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1	ac	0	0	0	0
2	ac	0	0	0	0
3	ac	0	0	0	0
4	Ag	109	109	109	109	1.165e+39 1.8	6.578e+38 1.0	1.823e+39 2.8
5	Au	126	127	126	129
6	Bg	130	130	130	130	9.545e+37 0.1	1.232e+38 0.2	2.187e+38 0.3
7	Bu	141	141	142	141
8	Ag	146	146	146	146	4.064e+38 0.6	2.674e+38 0.4	6.738e+38 1.0
9	Ag	153	153	153	153	8.196e+39 12.4	7.729e+38 1.2	8.969e+39 13.6
10	Bu	156	156	158	156
11	Au	159	159	159	159
12	Ag	168	168	168	168	3.979e+38 0.6	9.438e+37 0.1	4.923e+38 0.7
13	Bg	168	168	168	168	3.681e+38 0.6	5.876e+38 0.9	9.557e+38 1.4
14	Bu	181	181	184	181
15	Bg	184	184	186	184	9.188e+38 1.4	1.063e+39 1.6	1.982e+39 3.0
16	Bg	186	186	188	186	1.336e+37 0.0	1.472e+37 0.0	2.808e+37 0.0
17	Bg	195	195	195	195	2.485e+38 0.4	2.666e+38 0.4	5.152e+38 0.8
18	Bu	207	207	212	207
19	Ag	212	212	218	212	3.224e+39 4.9	3.628e+38 0.5	3.587e+39 5.4
20	Au	218	222	224	218
21	Ag	224	224	229	224	5.670e+38 0.9	1.024e+38 0.2	6.694e+38 1.0
22	Bu	229	229	231	229
23	Au	231	236	235	240
24	Bu	246	246	247	246
25	Bg	248	248	248	248	1.693e+37 0.0	1.940e+37 0.0	3.633e+37 0.1
26	Au	255	262	255	261
27	Bg	262	266	262	262	1.389e+38 0.2	2.061e+38 0.3	3.449e+38 0.5
28	Ag	266	268	266	266	2.195e+38 0.3	2.617e+38 0.4	4.812e+38 0.7
29	Bu	268	274	269	268
30	Au	277	289	277	277
31	Ag	289	302	289	289	2.559e+39 3.9	2.171e+38 0.3	2.776e+39 4.2
32	Au	302	314	302	304
33	Bu	314	314	314	314
34	Bg	314	319	316	314	3.082e+37 0.0	3.708e+37 0.1	6.790e+37 0.1
35	Ag	319	324	319	319	3.048e+38 0.5	3.986e+38 0.6	7.034e+38 1.1
36	Ag	330	330	330	330	2.518e+38 0.4	2.734e+38 0.4	5.252e+38 0.8
37	Au	331	331	331	333
38	Bu	335	335	339	335
39	Bg	339	339	354	339	1.084e+38 0.2	1.824e+38 0.3	2.908e+38 0.4
40	Bu	355	355	355	355
41	Bg	365	365	365	365	1.882e+39 2.8	3.078e+39 4.7	4.959e+39 7.5
42	Ag	373	373	373	373	1.506e+39 2.3	4.091e+38 0.6	1.915e+39 2.9
43	Bg	387	387	387	387	4.691e+38 0.7	4.984e+38 0.8	9.675e+38 1.5
44	Ag	390	390	390	390	3.789e+39 5.7	3.943e+39 6.0	7.732e+39 11.7
45	Bg	414	414	414	414	4.124e+38 0.6	6.891e+38 1.0	1.101e+39 1.7
46	Au	417	417	417	420
47	Bu	420	420	420	422
48	Bg	429	429	429	429	5.891e+38 0.9	6.551e+38 1.0	1.244e+39 1.9
49	Au	431	431	431	435
50	Ag	452	452	452	452	7.019e+38 1.1	8.132e+38 1.2	1.515e+39 2.3
51	Au	462	465	462	464
52	Bu	467	467	469	467
53	Ag	469	469	497	469	2.852e+39 4.3	1.536e+39 2.3	4.388e+39 6.6
54	Au	497	497	498	498
55	Bg	498	498	516	526	9.956e+38 1.5	1.355e+39 2.1	2.350e+39 3.6
56	Bu	526	526	528	528
57	Ag	528	528	529	535	1.116e+39 1.7	8.128e+38 1.2	1.928e+39 2.9
58	Au	539	542	539	543
59	Bg	546	546	546	546	8.013e+38 1.2	1.182e+39 1.8	1.983e+39 3.0
60	Au	558	558	558	562
61	Bu	562	562	563	570
62	Ag	573	573	573	573	2.190e+39 3.3	2.594e+39 3.9	4.783e+39 7.2
63	Bg	581	581	581	581	4.961e+38 0.8	8.296e+38 1.3	1.326e+39 2.0
64	Bu	605	605	605	605
65	Bg	635	635	635	635	1.324e+39 2.0	2.029e+39 3.1	3.353e+39 5.1
66	Ag	647	647	647	647	3.909e+39 5.9	1.173e+39 1.8	5.082e+39 7.7
67	Bu	657	657	658	657
68	Au	659	660	659	659
69	Bg	668	668	668	668	1.774e+37 0.0	2.155e+37 0.0	3.929e+37 0.1
70	Bu	670	670	672	670
71	Ag	680	680	680	680	3.173e+40 48.1	3.329e+38 0.5	3.206e+40 48.6
72	Au	685	689	685	686
73	Bg	744	744	744	744	2.427e+38 0.4	4.081e+38 0.6	6.508e+38 1.0
74	Bu	759	759	767	759
75	Au	767	767	769	771
76	Ag	805	805	805	805	1.479e+39 2.2	1.390e+39 2.1	2.869e+39 4.3
77	Bu	826	826	837	826
78	Bg	839	839	839	839	2.433e+38 0.4	4.104e+38 0.6	6.536e+38 1.0
79	Ag	840	840	840	840	3.367e+38 0.5	3.746e+38 0.6	7.112e+38 1.1
80	Au	846	846	846	875
81	Ag	883	883	883	883	3.165e+39 4.8	2.401e+39 3.6	5.565e+39 8.4
82	Au	908	911	908	912
83	Ag	912	912	912	925	1.254e+40 19.0	3.042e+38 0.5	1.284e+40 19.5
84	Bg	925	925	925	928	1.011e+38 0.2	1.280e+38 0.2	2.291e+38 0.3
85	Bu	928	928	932	933
86	Ag	933	933	933	942	3.499e+39 5.3	5.103e+37 0.1	3.550e+39 5.4
87	Bu	942	942	944	944
88	Au	944	947	947	947
89	Bg	947	957	957	974	3.487e+38 0.5	4.099e+38 0.6	7.586e+38 1.1
90	Ag	975	975	975	975	6.261e+39 9.5	2.452e+38 0.4	6.507e+39 9.9
91	Bu	976	976	979	976
92	Au	979	990	1008	986
93	Bg	1008	1008	1011	1008	5.439e+38 0.8	7.677e+38 1.2	1.312e+39 2.0
94	Bg	1017	1017	1017	1017	1.121e+38 0.2	1.386e+38 0.2	2.507e+38 0.4
95	Au	1018	1019	1018	1019
96	Bu	1019	1055	1052	1040
97	Bu	1055	1058	1058	1055
98	Ag	1058	1062	1062	1058	1.253e+40 19.0	1.161e+39 1.8	1.369e+40 20.7
99	Bg	1062	1063	1075	1062	2.593e+39 3.9	3.640e+39 5.5	6.233e+39 9.4
100	Au	1075	1139	1129	1088
101	Au	1150	1151	1150	1157
102	Bu	1157	1157	1162	1185
103	Ag	1185	1185	1185	1189	1.053e+40 15.9	6.400e+39 9.7	1.693e+40 25.6
104	Bg	1215	1215	1215	1215	6.369e+38 1.0	7.732e+38 1.2	1.410e+39 2.1
105	Au	3422	3422	3422	3422
106	Au	3422	3422	3422	3423	6.344e+40 96.1	2.591e+39 3.9	6.603e+40 100.0
107	Bg	3423	3423	3423	3427	4.114e+39 6.2	5.948e+39 9.0	1.006e+40 15.2
108	Bu	3427	3427	3429	3430

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥